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An integrated approach for mixture analysis using MS and NMR techniques


We suggest a software pipeline for mixtures analysis. It combines tandem MS and 2D NMR data for a reliable identification of its constituents in an algorithm based on network analysis. An important part of this pipeline is the use of open-data repositories, although it is not totally reliant on them. The process starts with a LC-ESI-MSMS based molecular network dereplication using data from the GNPS collaborative collection. We identify closely related structures by propagating structure elucidation through edges in the network. Those identified compounds are added on top of a candidate list for the following NMR filtering method that predicts HSQC and HMBC NMR data. The similarity of the predicted spectra of the set of closely related structures to the measured spectra of the mixture sample is taken as one indication of the most likely candidates for its compounds. The other indication is the match of the spectra to clusters built by a network analysis from the spectra of the mixture. The contributions of the paper are an algorithm combining MS and NMR spectroscopy and a robust nJCH network analysis. This delivers good results even if a perfect computational separation of the compounds in the mixture is not possible. All the scripts will be made available online for users to aid studies such as with plants, marine organisms, and microorganism natural product chemistry and metabolomics as those are the driving force for this project.

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Publication details

The article was received on 04 Dec 2018, accepted on 07 Feb 2019 and first published on 08 Feb 2019

Article type: Paper
DOI: 10.1039/C8FD00227D
Citation: Faraday Discuss., 2019, Accepted Manuscript

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    An integrated approach for mixture analysis using MS and NMR techniques

    S. Kuhn, S. Colreavy-Donnelly, J. S. Souza and R. M. Moreira Borges, Faraday Discuss., 2019, Accepted Manuscript , DOI: 10.1039/C8FD00227D

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